(Z)-but-2-enedioic acid;docosanoic acid

C26H48O6 — CID 175696241

IUPAC(Z)-but-2-enedioic acid;docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H44O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;5-3(6)1-2-4(7)8/h2-21H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHKGUFLYFYPQGEL-BTJKTKAUSA-N
MW456.66 g/mol
LogP7.60
Rot. Bonds22

About (Z)-but-2-enedioic acid;docosanoic acid

(Z)-but-2-enedioic acid;docosanoic acid (PubChem CID 175696241) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;docosanoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;docosanoic acid
PubChem CID175696241
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name(Z)-but-2-enedioic acid;docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H44O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;5-3(6)1-2-4(7)8/h2-21H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHKGUFLYFYPQGEL-BTJKTKAUSA-N
XLogP7.60
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
hexadecanoic acid;pentanedioic acid
CID 159789250
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
henicosane;tetracontanoic acid
CID 175935348
docosanoic acid;tetradecane
CID 157248197
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;docosanoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;docosanoic acid (CID 175696241) is (Z)-but-2-enedioic acid;docosanoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;docosanoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;docosanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;docosanoic acid?
The InChIKey is HKGUFLYFYPQGEL-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H44O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;5-3(6)1-2-4(7)8/h2-21H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;docosanoic acid?
(Z)-but-2-enedioic acid;docosanoic acid has a molecular weight of 456.66 g/mol, XLogP of 7.60, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;docosanoic acid is sourced from PubChem (CID 175696241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).